4-amino-1,2-dihydroquinolin-2-one

• ChemBase ID: 67573
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: [nH]1c(=O)cc(c2ccccc12)N
• Canonical SMILES: O=c1cc(N)c2c([nH]1)cccc2
• InChI: InChI=1S/C9H8N2O/c10-7-5-9(12)11-8-4-2-1-3-6(7)8/h1-5H,(H3,10,11,12)
• InChIKey: UGZHBEHGSJQMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-amino-1H-quinolin-2-one
• Synonyms: 4-Aminoquinoline-2-one

Database IDs

• CAS Number: 110216-87-0
• MDL Number: MFCD05665662
• PubChem SID: 162033308
• PubChem CID: 459666

CALCULATED PROPERTIES

• Acid pKa: 13.461012
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20639704
• LogD (pH = 7.4): 0.20641395
• Log P: 0.20641454
• Molar Refractivity: 48.829 cm^3
• Polarizability: 17.281384 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%